1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea

C11H11F2N3O — CID 62667576

IUPAC1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea
SMILESN#CCCCNC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C11H11F2N3O/c12-8-3-4-10(9(13)7-8)16-11(17)15-6-2-1-5-14/h3-4,7H,1-2,6H2,(H2,15,16,17)
InChIKeyVAQULQRRCRGJRO-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.39
Rot. Bonds4

About 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea

1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea (PubChem CID 62667576) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea
PubChem CID62667576
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea
SMILESN#CCCCNC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C11H11F2N3O/c12-8-3-4-10(9(13)7-8)16-11(17)15-6-2-1-5-14/h3-4,7H,1-2,6H2,(H2,15,16,17)
InChIKeyVAQULQRRCRGJRO-UHFFFAOYSA-N
XLogP2.39
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea
CID 60676650
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673
1-(2-azidoethyl)-3-(2,4-difluorophenyl)urea
CID 61343254
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
5-(2,4-difluoroanilino)pentanenitrile
CID 60679330
1-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 46647390
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea (CID 62667576) is 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea is N#CCCCNC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea?
The InChIKey is VAQULQRRCRGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c12-8-3-4-10(9(13)7-8)16-11(17)15-6-2-1-5-14/h3-4,7H,1-2,6H2,(H2,15,16,17).
What are the key properties of 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea?
1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea has a molecular weight of 239.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 62667576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).